Combined Ligand/Structure-Based Virtual Screening and Molecular Dynamics Simulations of Steroidal Androgen Receptor Antagonists

Table 4

The 110 new compounds from PubChem database and corresponding predicted activities.

Number	MolID	Pred
1	CID_44421999	6.32	Y
2	CID_44422008	6.49	Y
3	CID_44422014	6.53	Y
4	CID_44422020	6.47	Y
5	CID_44422031	6.34	Y
6	CID_44422034	6.15	Y
7	CID_44422037	6.14	Y
8	CID_44422041	6.07	Y
9	CID_44422043	5.82	Y
10	CID_44422044	5.67	Y
11	CID_44422045	5.62	Y
12	CID_44422047	6.69	N
13	CID_44422053	6.16	Y
14	CID_44422054	6.91	Y
15	CID_44422058	6.90	Y
16	CID_44422064	6.12	Y
17	CID_44422067	5.94	Y
18	CID_44422075	6.25	Y
19	CID_44422080	6.33	Y
20	CID_44433644	6.53	Y
21	CID_44433645	6.20	Y
22	CID_67854257	7.51	N
23	CID_69758112	6.69	Y
24	CID_70126216	7.35	N
25	CID_70126231	7.17	Y
26	CID_70126247	6.91	Y
27	CID_70126297	5.60	Y
28	CID_70126298	5.83	Y
29	CID_70126305	6.56	Y
30	CID_70126327	7.42	N
31	CID_70126491	6.40	Y
32	CID_70126782	6.27	Y
33	CID_70126784	6.24	Y
34	CID_70126798	6.48	N
35	CID_70126802	6.87	N
36	CID_70126837	6.36	Y
37	CID_70126868	6.75	N
38	CID_70126881	7.90	N
39	CID_70126979	6.39	Y
40	CID_70126991	6.89	Y
41	CID_70127144	6.82	Y
42	CID_70127147	7.76	N
43	CID_70127181	6.03	Y
44	CID_70127183	6.35	Y
45	CID_70127185	6.87	N
46	CID_70127188	6.96	N
47	CID_70127192	6.88	Y
48	CID_70127194	6.81	Y
49	CID_70127269	6.35	Y
50	CID_70127287	7.48	N
51	CID_70127296	6.92	N
52	CID_70127297	6.77	Y
53	CID_70127298	6.82	Y
54	CID_70127444	6.80	Y
55	CID_70127446	7.54	N
56	CID_70127567	5.89	Y
57	CID_70127714	7.00	N
58	CID_70127721	6.57	Y
59	CID_70127722	6.82	Y
60	CID_70127760	6.91	N
61	CID_70127771	6.66	Y
62	CID_70127818	7.06	N
63	CID_70127821	7.17	N
64	CID_70128062	6.59	Y
65	CID_70128068	7.19	N
66	CID_70128078	6.06	Y
67	CID_70128083	6.83	Y
68	CID_70128084	6.81	Y
69	CID_70128209	6.75	Y
70	CID_70128238	6.83	Y
71	CID_70128450	6.33	Y
72	CID_70128452	7.23	N
73	CID_70128456	6.71	Y
74	CID_70128462	6.84	Y
75	CID_70128533	6.79	Y
76	CID_70128534	6.92	Y
77	CID_70128574	7.18	N
78	CID_70128608	7.18	N
79	CID_70128824	7.37	Y
80	CID_70128828	6.46	Y
81	CID_70128830	7.00	Y
82	CID_70128847	7.46	N
83	CID_70128902	6.50	Y
84	CID_70128904	6.57	Y
85	CID_70128987	5.60	Y
86	CID_70129065	6.69	N
87	CID_70129161	7.05	Y
88	CID_70129198	6.53	Y
89	CID_70129204	7.14	N
90	CID_70129375	6.18	Y
91	CID_70129377	6.74	Y
92	CID_70129380	7.12	Y
93	CID_9804916	6.38	Y
94	CID_9826776	6.33	Y
95	CID_9827285	6.48	Y
96	CID_9828392	6.12	Y
97	CID_9828587	6.86	N
98	CID_9829426	6.45	Y
99	CID_9891033	6.14	Y
100	CID_9893352	5.94	Y
101	CID_9933226	6.34	Y
102	CID_9935104	6.56	Y
103	CID_9935196	6.57	Y
104	CID_9935788	6.50	Y
105	CID_9936347	6.45	Y
106	CID_9936803	6.36	Y
107	CID_9955874	6.20	Y
108	CID_9957122	6.62	Y
109	CID_9957692	6.57	Y
110	CID_9958161	6.19	Y

: model structural applicability domain; Y: compound inside the model structural AD; N: compound outside the model structural AD.